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Showing metabocard for Hexachloronaphthalene (HMDB0253121)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:19:39 UTC
Update Date2021-09-26 23:06:08 UTC
HMDB IDHMDB0253121
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexachloronaphthalene
DescriptionHEXACHLORONAPHTHALENE belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom. HEXACHLORONAPHTHALENE is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexachloronaphthalene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexachloronaphthalene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253121 (Hexachloronaphthalene)


  Mrv1572004191601182D          

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253121 (Hexachloronaphthalene)

HMDB0253121
     RDKit          3D
Hexachloronaphthalene
 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.9769   -1.5452   -0.1289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -0.6474   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    0.7254    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    1.4275    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.7531    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4106    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    3.1506    0.2871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    0.7361    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    1.6645    0.1403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.6404   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -1.4825   -0.1508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -1.3031   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -3.0322   -0.2842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.6201   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.3034   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -3.0369   -0.2763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    1.2400    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    2.5035    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  2  1  0
 14  5  1  0
  3 17  1  0
  4 18  1  0
M  END
Download

3D SDF for HMDB0253121 (Hexachloronaphthalene)


  Mrv1572004191601182D          

 16 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253121

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2=C(C=C1)C(Cl)=C(Cl)C(Cl)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H2Cl6/c11-4-2-1-3-5(7(4)13)8(14)10(16)9(15)6(3)12/h1-2H

> <INCHI_KEY>
CTLMCQOGOWNFHA-UHFFFAOYSA-N

> <FORMULA>
C10H2Cl6

> <MOLECULAR_WEIGHT>
334.83

> <EXACT_MASS>
331.8287663

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
27.74514136718051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5,6-hexachloronaphthalene

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
6.586990630666667

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
71.337

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5,6-hexachloronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253121 (Hexachloronaphthalene)

HMDB0253121
     RDKit          3D
Hexachloronaphthalene
 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.9769   -1.5452   -0.1289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -0.6474   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    0.7254    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    1.4275    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.7531    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.4106    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    3.1506    0.2871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    0.7361    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    1.6645    0.1403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.6404   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -1.4825   -0.1508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -1.3031   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -3.0322   -0.2842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.6201   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.3034   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -3.0369   -0.2763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    1.2400    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    2.5035    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15  2  1  0
 14  5  1  0
  3 17  1  0
  4 18  1  0
M  END
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PDB for HMDB0253121 (Hexachloronaphthalene)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -2.667  -3.080   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       2.667   1.540   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       0.000  -4.620   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       2.667  -4.620   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       5.335  -0.000   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7   11                                                  
CONECT    5    3    7    8                                                  
CONECT    6    3    9   12                                                  
CONECT    7    4    5   13                                                  
CONECT    8    5   10   14                                                  
CONECT    9    6   10   15                                                  
CONECT   10    8    9   16                                                  
CONECT   11    4                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0253121 (Hexachloronaphthalene)

COMPND    HMDB0253121
HETATM    1 CL1  UNL     1      -3.977  -1.545  -0.129  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.456  -0.647  -0.051  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.430   0.725   0.076  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.234   1.428   0.136  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.027   0.753   0.070  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.183   1.411   0.126  1.00  0.00           C  
HETATM    7 CL2  UNL     1       1.185   3.151   0.287  1.00  0.00          CL  
HETATM    8  C6  UNL     1       2.399   0.736   0.060  1.00  0.00           C  
HETATM    9 CL3  UNL     1       3.886   1.664   0.140  1.00  0.00          CL  
HETATM   10  C7  UNL     1       2.391  -0.640  -0.068  1.00  0.00           C  
HETATM   11 CL4  UNL     1       3.916  -1.483  -0.151  1.00  0.00          CL  
HETATM   12  C8  UNL     1       1.173  -1.303  -0.125  1.00  0.00           C  
HETATM   13 CL5  UNL     1       1.131  -3.032  -0.284  1.00  0.00          CL  
HETATM   14  C9  UNL     1      -0.027  -0.620  -0.057  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.246  -1.303  -0.116  1.00  0.00           C  
HETATM   16 CL6  UNL     1      -1.261  -3.037  -0.276  1.00  0.00          CL  
HETATM   17  H1  UNL     1      -3.376   1.240   0.126  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.228   2.504   0.236  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   15
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   14
CONECT    6    7    8    8
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   13   14
CONECT   14   15   15
CONECT   15   16
END
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SMILES for HMDB0253121 (Hexachloronaphthalene)

ClC1=C(Cl)C2=C(C=C1)C(Cl)=C(Cl)C(Cl)=C2Cl
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INCHI for HMDB0253121 (Hexachloronaphthalene)

InChI=1S/C10H2Cl6/c11-4-2-1-3-5(7(4)13)8(14)10(16)9(15)6(3)12/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,4,5,6-HexachloronaphthaleneMeSH
HexachloronaphthaleneMeSH
Chemical FormulaC10H2Cl6
Average Molecular Weight334.83
Monoisotopic Molecular Weight331.8287663
IUPAC Name1,2,3,4,5,6-hexachloronaphthalene
Traditional Name1,2,3,4,5,6-hexachloronaphthalene
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C2=C(C=C1)C(Cl)=C(Cl)C(Cl)=C2Cl
InChI Identifier
InChI=1S/C10H2Cl6/c11-4-2-1-3-5(7(4)13)8(14)10(16)9(15)6(3)12/h1-2H
InChI KeyCTLMCQOGOWNFHA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassChloronaphthalenes
Direct ParentChloronaphthalenes
Alternative Parents
Substituents
  • Chloronaphthalene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.9ALOGPS
logP6.59ChemAxon
logS-7.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.34 m³·mol⁻¹ChemAxon
Polarizability27.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.0430932474
DeepCCS[M-H]-156.68230932474
DeepCCS[M-2H]-189.57730932474
DeepCCS[M+Na]+165.13330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HexachloronaphthaleneClC1=C(Cl)C2=C(C=C1)C(Cl)=C(Cl)C(Cl)=C2Cl2921.1Standard polar33892256
HexachloronaphthaleneClC1=C(Cl)C2=C(C=C1)C(Cl)=C(Cl)C(Cl)=C2Cl2451.5Standard non polar33892256
HexachloronaphthaleneClC1=C(Cl)C2=C(C=C1)C(Cl)=C(Cl)C(Cl)=C2Cl2504.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexachloronaphthalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-0029000000-0997d286c420015576cc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexachloronaphthalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 10V, Positive-QTOFsplash10-001i-0009000000-06cf44e1a8d43d2dc6322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 20V, Positive-QTOFsplash10-001i-0009000000-8017e91dd6091d6bb09f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 40V, Positive-QTOFsplash10-001i-0009000000-8017e91dd6091d6bb09f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 10V, Negative-QTOFsplash10-001i-0009000000-50c2b70172b6eb97b9c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 20V, Negative-QTOFsplash10-001i-0009000000-50c2b70172b6eb97b9c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 40V, Negative-QTOFsplash10-001i-0009000000-c636893bf1ba3ecfaf882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 10V, Positive-QTOFsplash10-001i-0009000000-9fce599619ef7e5e4e2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 20V, Positive-QTOFsplash10-001i-0009000000-9fce599619ef7e5e4e2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 40V, Positive-QTOFsplash10-001i-0009000000-9fce599619ef7e5e4e2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 10V, Negative-QTOFsplash10-001i-0009000000-b1bab6652c5f6788e11a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 20V, Negative-QTOFsplash10-001i-0009000000-b1bab6652c5f6788e11a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexachloronaphthalene 40V, Negative-QTOFsplash10-001i-0009000000-b1bab6652c5f6788e11a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108177
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]